USER MOD reduce.3.24.130724 H: found=0, std=0, add=80, rem=0, adj=1 USER MOD reduce.3.24.130724 removed 78 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 PHE N :NH3+ 142:sc= 0.363 (180deg=0.0582) USER MOD Single : A 2 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 4 GLN : amide:sc= -1.49! C(o=-1.5!,f=-1.7!) USER MOD Single : A 6 ASN : amide:sc=-0.00201 X(o=-0.002,f=-0.43) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 1 2.603 -1.307 0.848 1.00 0.00 N ATOM 2 CA PHE A 1 3.727 -1.001 -0.092 1.00 0.00 C ATOM 3 C PHE A 1 3.430 -1.623 -1.492 1.00 0.00 C ATOM 4 O PHE A 1 3.298 -0.907 -2.485 1.00 0.00 O ATOM 5 CB PHE A 1 5.118 -1.439 0.485 1.00 0.00 C ATOM 6 CG PHE A 1 5.360 -1.258 1.996 1.00 0.00 C ATOM 7 CD1 PHE A 1 5.564 0.011 2.545 1.00 0.00 C ATOM 8 CD2 PHE A 1 5.258 -2.367 2.844 1.00 0.00 C ATOM 9 CE1 PHE A 1 5.660 0.168 3.926 1.00 0.00 C ATOM 10 CE2 PHE A 1 5.354 -2.208 4.223 1.00 0.00 C ATOM 11 CZ PHE A 1 5.555 -0.941 4.764 1.00 0.00 C ATOM 0 H1 PHE A 1 2.986 -1.503 1.795 1.00 0.00 H new ATOM 0 H2 PHE A 1 1.959 -0.492 0.896 1.00 0.00 H new ATOM 0 H3 PHE A 1 2.082 -2.140 0.507 1.00 0.00 H new ATOM 0 HA PHE A 1 3.794 0.080 -0.213 1.00 0.00 H new ATOM 0 HB2 PHE A 1 5.262 -2.493 0.247 1.00 0.00 H new ATOM 0 HB3 PHE A 1 5.891 -0.884 -0.047 1.00 0.00 H new ATOM 0 HD1 PHE A 1 5.647 0.871 1.898 1.00 0.00 H new ATOM 0 HD2 PHE A 1 5.104 -3.351 2.426 1.00 0.00 H new ATOM 0 HE1 PHE A 1 5.816 1.150 4.348 1.00 0.00 H new ATOM 0 HE2 PHE A 1 5.273 -3.067 4.873 1.00 0.00 H new ATOM 0 HZ PHE A 1 5.630 -0.817 5.834 1.00 0.00 H new ATOM 21 N GLN A 2 3.301 -2.963 -1.551 1.00 0.00 N ATOM 22 CA GLN A 2 2.747 -3.691 -2.732 1.00 0.00 C ATOM 23 C GLN A 2 1.205 -3.528 -2.948 1.00 0.00 C ATOM 24 O GLN A 2 0.763 -3.342 -4.083 1.00 0.00 O ATOM 25 CB GLN A 2 3.111 -5.201 -2.593 1.00 0.00 C ATOM 26 CG GLN A 2 4.615 -5.576 -2.640 1.00 0.00 C ATOM 27 CD GLN A 2 5.236 -5.662 -4.038 1.00 0.00 C ATOM 28 OE1 GLN A 2 5.329 -6.725 -4.640 1.00 0.00 O ATOM 29 NE2 GLN A 2 5.685 -4.565 -4.597 1.00 0.00 N ATOM 0 H GLN A 2 3.575 -3.580 -0.786 1.00 0.00 H new ATOM 0 HA GLN A 2 3.201 -3.242 -3.616 1.00 0.00 H new ATOM 0 HB2 GLN A 2 2.703 -5.561 -1.649 1.00 0.00 H new ATOM 0 HB3 GLN A 2 2.602 -5.745 -3.389 1.00 0.00 H new ATOM 0 HG2 GLN A 2 5.172 -4.840 -2.060 1.00 0.00 H new ATOM 0 HG3 GLN A 2 4.746 -6.538 -2.145 1.00 0.00 H new ATOM 0 HE21 GLN A 2 5.612 -3.675 -4.104 1.00 0.00 H new ATOM 0 HE22 GLN A 2 6.107 -4.601 -5.525 1.00 0.00 H new ATOM 38 N TRP A 3 0.397 -3.652 -1.879 1.00 0.00 N ATOM 39 CA TRP A 3 -1.087 -3.583 -1.959 1.00 0.00 C ATOM 40 C TRP A 3 -1.681 -2.137 -1.812 1.00 0.00 C ATOM 41 O TRP A 3 -0.995 -1.169 -1.477 1.00 0.00 O ATOM 42 CB TRP A 3 -1.661 -4.634 -0.956 1.00 0.00 C ATOM 43 CG TRP A 3 -1.806 -4.206 0.518 1.00 0.00 C ATOM 44 CD1 TRP A 3 -3.010 -3.712 1.047 1.00 0.00 C ATOM 45 CD2 TRP A 3 -0.883 -4.094 1.546 1.00 0.00 C ATOM 46 NE1 TRP A 3 -2.864 -3.234 2.355 1.00 0.00 N ATOM 47 CE2 TRP A 3 -1.544 -3.507 2.656 1.00 0.00 C ATOM 48 CE3 TRP A 3 0.489 -4.438 1.633 1.00 0.00 C ATOM 49 CZ2 TRP A 3 -0.844 -3.279 3.863 1.00 0.00 C ATOM 50 CZ3 TRP A 3 1.154 -4.222 2.843 1.00 0.00 C ATOM 51 CH2 TRP A 3 0.498 -3.653 3.941 1.00 0.00 C ATOM 0 H TRP A 3 0.747 -3.803 -0.933 1.00 0.00 H new ATOM 0 HA TRP A 3 -1.409 -3.841 -2.968 1.00 0.00 H new ATOM 0 HB2 TRP A 3 -2.643 -4.940 -1.315 1.00 0.00 H new ATOM 0 HB3 TRP A 3 -1.020 -5.515 -0.989 1.00 0.00 H new ATOM 0 HD1 TRP A 3 -3.944 -3.702 0.505 1.00 0.00 H new ATOM 0 HE1 TRP A 3 -3.566 -2.789 2.946 1.00 0.00 H new ATOM 0 HE3 TRP A 3 1.009 -4.857 0.784 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -1.339 -2.824 4.708 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 2.194 -4.499 2.933 1.00 0.00 H new ATOM 0 HH2 TRP A 3 1.039 -3.501 4.863 1.00 0.00 H new ATOM 62 N GLN A 4 -3.004 -2.033 -2.019 1.00 0.00 N ATOM 63 CA GLN A 4 -3.780 -0.780 -1.788 1.00 0.00 C ATOM 64 C GLN A 4 -4.385 -0.662 -0.340 1.00 0.00 C ATOM 65 O GLN A 4 -3.678 -0.223 0.568 1.00 0.00 O ATOM 66 CB GLN A 4 -4.677 -0.471 -3.031 1.00 0.00 C ATOM 67 CG GLN A 4 -5.477 -1.606 -3.731 1.00 0.00 C ATOM 68 CD GLN A 4 -6.576 -2.252 -2.895 1.00 0.00 C ATOM 69 OE1 GLN A 4 -7.647 -1.701 -2.675 1.00 0.00 O ATOM 70 NE2 GLN A 4 -6.294 -3.371 -2.281 1.00 0.00 N ATOM 0 H GLN A 4 -3.576 -2.809 -2.351 1.00 0.00 H new ATOM 0 HA GLN A 4 -3.115 0.082 -1.743 1.00 0.00 H new ATOM 0 HB2 GLN A 4 -5.397 0.289 -2.727 1.00 0.00 H new ATOM 0 HB3 GLN A 4 -4.035 -0.018 -3.786 1.00 0.00 H new ATOM 0 HG2 GLN A 4 -5.926 -1.203 -4.639 1.00 0.00 H new ATOM 0 HG3 GLN A 4 -4.777 -2.382 -4.039 1.00 0.00 H new ATOM 0 HE21 GLN A 4 -5.405 -3.839 -2.456 1.00 0.00 H new ATOM 0 HE22 GLN A 4 -6.963 -3.776 -1.626 1.00 0.00 H new ATOM 79 N ARG A 5 -5.664 -1.010 -0.104 1.00 0.00 N ATOM 80 CA ARG A 5 -6.321 -0.959 1.250 1.00 0.00 C ATOM 81 C ARG A 5 -7.054 -2.268 1.730 1.00 0.00 C ATOM 82 O ARG A 5 -8.018 -2.211 2.498 1.00 0.00 O ATOM 83 CB ARG A 5 -7.240 0.292 1.326 1.00 0.00 C ATOM 84 CG ARG A 5 -8.367 0.411 0.252 1.00 0.00 C ATOM 85 CD ARG A 5 -8.482 1.781 -0.445 1.00 0.00 C ATOM 86 NE ARG A 5 -7.176 2.135 -1.071 1.00 0.00 N ATOM 87 CZ ARG A 5 -6.941 3.203 -1.831 1.00 0.00 C ATOM 88 NH1 ARG A 5 -7.883 4.002 -2.264 1.00 0.00 N ATOM 89 NH2 ARG A 5 -5.710 3.466 -2.160 1.00 0.00 N ATOM 0 H ARG A 5 -6.289 -1.339 -0.840 1.00 0.00 H new ATOM 0 HA ARG A 5 -5.505 -0.880 1.968 1.00 0.00 H new ATOM 0 HB2 ARG A 5 -7.707 0.309 2.311 1.00 0.00 H new ATOM 0 HB3 ARG A 5 -6.611 1.179 1.256 1.00 0.00 H new ATOM 0 HG2 ARG A 5 -8.200 -0.351 -0.509 1.00 0.00 H new ATOM 0 HG3 ARG A 5 -9.322 0.184 0.727 1.00 0.00 H new ATOM 0 HD2 ARG A 5 -9.264 1.750 -1.204 1.00 0.00 H new ATOM 0 HD3 ARG A 5 -8.769 2.545 0.277 1.00 0.00 H new ATOM 0 HE ARG A 5 -6.393 1.503 -0.902 1.00 0.00 H new ATOM 0 HH11 ARG A 5 -8.857 3.821 -2.022 1.00 0.00 H new ATOM 0 HH12 ARG A 5 -7.643 4.806 -2.844 1.00 0.00 H new ATOM 0 HH21 ARG A 5 -4.955 2.861 -1.837 1.00 0.00 H new ATOM 0 HH22 ARG A 5 -5.500 4.277 -2.741 1.00 0.00 H new ATOM 103 N ASN A 6 -6.578 -3.453 1.322 1.00 0.00 N ATOM 104 CA ASN A 6 -7.135 -4.767 1.754 1.00 0.00 C ATOM 105 C ASN A 6 -5.954 -5.780 1.879 1.00 0.00 C ATOM 106 O ASN A 6 -5.480 -6.299 0.863 1.00 0.00 O ATOM 107 CB ASN A 6 -8.229 -5.188 0.728 1.00 0.00 C ATOM 108 CG ASN A 6 -9.090 -6.398 1.116 1.00 0.00 C ATOM 109 OD1 ASN A 6 -9.491 -6.593 2.260 1.00 0.00 O ATOM 110 ND2 ASN A 6 -9.443 -7.230 0.165 1.00 0.00 N ATOM 0 H ASN A 6 -5.791 -3.540 0.679 1.00 0.00 H new ATOM 0 HA ASN A 6 -7.616 -4.724 2.731 1.00 0.00 H new ATOM 0 HB2 ASN A 6 -8.889 -4.337 0.562 1.00 0.00 H new ATOM 0 HB3 ASN A 6 -7.742 -5.404 -0.223 1.00 0.00 H new ATOM 0 HD21 ASN A 6 -10.043 -8.026 0.381 1.00 0.00 H new ATOM 0 HD22 ASN A 6 -9.118 -7.081 -0.790 1.00 0.00 H new ATOM 117 N ILE A 7 -5.459 -6.050 3.109 1.00 0.00 N ATOM 118 CA ILE A 7 -4.258 -6.926 3.318 1.00 0.00 C ATOM 119 C ILE A 7 -4.654 -8.442 3.191 1.00 0.00 C ATOM 120 O ILE A 7 -4.377 -9.080 2.173 1.00 0.00 O ATOM 121 CB ILE A 7 -3.401 -6.635 4.626 1.00 0.00 C ATOM 122 CG1 ILE A 7 -3.574 -5.243 5.305 1.00 0.00 C ATOM 123 CG2 ILE A 7 -1.917 -6.975 4.336 1.00 0.00 C ATOM 124 CD1 ILE A 7 -2.718 -4.965 6.556 1.00 0.00 C ATOM 0 H ILE A 7 -5.861 -5.683 3.972 1.00 0.00 H new ATOM 0 HA ILE A 7 -3.572 -6.662 2.513 1.00 0.00 H new ATOM 0 HB ILE A 7 -3.812 -7.291 5.393 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -3.352 -4.475 4.565 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -4.623 -5.128 5.579 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.318 -6.780 5.226 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -1.831 -8.027 4.065 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -1.556 -6.358 3.513 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.934 -3.964 6.930 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -2.952 -5.699 7.327 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -1.662 -5.035 6.297 1.00 0.00 H new ATOM 136 N ARG A 8 -5.305 -9.003 4.232 1.00 0.00 N ATOM 137 CA ARG A 8 -5.932 -10.364 4.222 1.00 0.00 C ATOM 138 C ARG A 8 -5.029 -11.604 3.864 1.00 0.00 C ATOM 139 O ARG A 8 -5.538 -12.639 3.413 1.00 0.00 O ATOM 140 CB ARG A 8 -7.303 -10.342 3.468 1.00 0.00 C ATOM 141 CG ARG A 8 -8.265 -9.140 3.672 1.00 0.00 C ATOM 142 CD ARG A 8 -8.657 -8.787 5.124 1.00 0.00 C ATOM 143 NE ARG A 8 -9.793 -9.594 5.649 1.00 0.00 N ATOM 144 CZ ARG A 8 -11.083 -9.254 5.559 1.00 0.00 C ATOM 145 NH1 ARG A 8 -11.522 -8.257 4.827 1.00 0.00 N ATOM 146 NH2 ARG A 8 -11.954 -9.952 6.231 1.00 0.00 N ATOM 0 H ARG A 8 -5.418 -8.523 5.125 1.00 0.00 H new ATOM 0 HA ARG A 8 -6.106 -10.567 5.279 1.00 0.00 H new ATOM 0 HB2 ARG A 8 -7.091 -10.414 2.401 1.00 0.00 H new ATOM 0 HB3 ARG A 8 -7.845 -11.246 3.747 1.00 0.00 H new ATOM 0 HG2 ARG A 8 -7.805 -8.260 3.223 1.00 0.00 H new ATOM 0 HG3 ARG A 8 -9.180 -9.341 3.115 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -7.791 -8.931 5.770 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -8.920 -7.730 5.174 1.00 0.00 H new ATOM 0 HE ARG A 8 -9.570 -10.474 6.113 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -10.866 -7.693 4.287 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -12.519 -8.046 4.799 1.00 0.00 H new ATOM 0 HH21 ARG A 8 -11.645 -10.735 6.807 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -12.945 -9.715 6.181 1.00 0.00 H new